Li3SbS4
lithium thioantimonate
This compound is a sulfide-based solid electrolyte material characterized by its high ionic conductivity. It is primarily investigated for use in advanced energy storage systems to improve the safety and performance of solid-state batteries.
LiSSb
Overview
Key Properties
Cross-validated computational properties for Li3SbS4, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.80–2.68 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
29
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3SbS4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 2.29 | 0.0000 | -4.400 | 2.57 |
| I-42m (No. 121) | tetragonal | 2.14 | 0.0049 | -4.395 | 2.60 |
| Cc (No. 9) | monoclinic | 1.65 | 0.0602 | -4.340 | 2.61 |
| P2/c (No. 13) | monoclinic | 0.80 | 0.0622 | -4.338 | 3.08 |
| P-43m (No. 215) | cubic | 2.68 | 0.0712 | -4.329 | 1.92 |
| Pnma (No. 62) | orthorhombic | 1.53 | 0.0765 | -4.324 | 2.68 |
| P-43m (No. 215) | Cubic | — | — | — | 1.97 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.73 |
| I-42m (No. 121) | Tetragonal | — | — | — | 2.57 |
| I-42m (No. 121) | Tetragonal | — | — | — | 2.59 |
| I-42m (No. 121) | Tetragonal | — | — | — | 2.52 |
| P2/c (No. 13) | Monoclinic | — | — | — | 3.16 |
Uses
Applications
Where Li3SbS4 is used.
solid-state batterieselectrochemical energy storage researchion-conducting thin films
Reference
Frequently Asked Questions
Common questions about Li3SbS4, answered from cross-validated data.
What is Li3SbS4?
This compound is a sulfide-based solid electrolyte material characterized by its high ionic conductivity. It is primarily investigated for use in advanced energy storage systems to improve the safety and performance of solid-state batteries.
What is Li3SbS4 used for?
Li3SbS4 is used in solid-state batteries, electrochemical energy storage research, and ion-conducting thin films.
What is the band gap of Li3SbS4?
Li3SbS4 has a DFT-computed band gap of 0.80–2.68 eV across 29 reported structures.
Is Li3SbS4 a metal, semiconductor, or insulator?
With a band gap up to 2.68 eV it is a semiconductor.
Is Li3SbS4 thermodynamically stable?
Yes — Li3SbS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li3SbS4?
The lowest-energy reported polymorph of Li3SbS4 is orthorhombic symmetry, space group Pmn21 (No. 31).
What is the density of Li3SbS4?
The computed density of the ground-state structure of Li3SbS4 is 2.57 g/cm³.
How many polymorphs of Li3SbS4 are known?
29 structures of Li3SbS4 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li3SbS4 contain?
Li3SbS4 contains Li, S, and Sb (3 elements).
Where does the data for Li3SbS4 come from?
Li3SbS4 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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